3-[5-(3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase ID: 340135
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: N1(C(=O)c2[nH]nc(c2)CCC)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C18H20N6O/c1-2-4-13-9-15(23-22-13)18(25)24-8-6-14-16(21-11-20-14)17(24)12-5-3-7-19-10-12/h3,5,7,9-11,17H,2,4,6,8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: PEDZZZLPMJRFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC Traditional name: 3-[5-(5-propyl-2H-pyrazole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• Synonyms: 5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7523155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40723294
• LogD (pH = 7.4): 0.89522934
• Log P: 0.90931815
• Molar Refractivity: 94.8578 cm^3
• Polarizability: 35.324554 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -1.09
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4